1N-(2-hydroxy-1-hydroxymethylethyl)-2-amino-3-(4-dihydroxyBoronophenyl)propanamide (BPA(OH)2)

ID: ALA47442

Chembl Id: CHEMBL47442

PubChem CID: 382435

Max Phase: Preclinical

Molecular Formula: C12H19BN2O5

Molecular Weight: 282.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(Cc1ccc(B(O)O)cc1)C(=O)NC(CO)CO

Standard InChI:  InChI=1S/C12H19BN2O5/c14-11(12(18)15-10(6-16)7-17)5-8-1-3-9(4-2-8)13(19)20/h1-4,10-11,16-17,19-20H,5-7,14H2,(H,15,18)

Standard InChI Key:  BTTUTOZTSAEMSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA47442

   4-(2-Amino-3-((2-hydroxy-1-(hydroxymethyl)ethyl)amino)-3-oxopropyl)phenylboronic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 282.11

Molecular Weight (Monoisotopic): 282.1387

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References

1. Nemoto H, Cai J, Asao N, Iwamoto S, Yamamoto Y..  (1995)  Synthesis and biological properties of water-soluble p-boronophenylalanine derivatives. Relationship between water solubility, cytotoxicity, and cellular uptake.,  38  (10): [PMID:7752191] [10.1021/jm00010a012]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays